#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 4 end
%maxcore 8000
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           1.07231705736793      1.66958912378781     -1.55307668099456
  O           1.65176968520694      1.17881041115403     -0.33923167361850
  C          -0.36708253101279      1.84109879932759     -1.21827594063775
  C           1.29844508133737      0.64661568304765     -2.56687289700368
  H          -0.94240733132816      1.59962115789200     -2.12777002474364
  C          -0.64975946849822      3.28700545704688     -0.81338095526702
  H           2.38041499616047      0.49236590113754     -2.68692764341206
  H           0.81685821086215     -0.31786047369561     -2.31787605523914
  H           0.89286044538677      1.01869156079257     -3.51920213971586
  H          -0.43926321861055      3.97908294112228     -1.64519134869335
  H          -1.70445793999971      3.40660816736711     -0.51882331134880
  H          -0.02199377020848      3.56986228231087      0.04706046033320
  C           0.64829726327349      0.51830591924560      0.41194905427357
  C          -0.58593053032091      0.83181307271155     -0.10884825579524
  O           1.10999009016222     -0.19480141611419      1.33789065068826
  Li          2.84300014172980     -0.32514617033798      0.45473039058066
  O           2.90785149295986     -1.84383741491725     -0.68696883294595
  O           4.58347336235648      0.26382208640351      0.91098871517766
  C           1.84625439598208     -2.78297351076001     -0.75013244583559
  H           1.37151643986640     -2.76784879950535     -1.74705136707393
  H           2.21717776924246     -3.80276151716443     -0.54391161426310
  H           1.10661150782029     -2.50019611736142      0.01092887371986
  C           3.90918982818775     -2.04601331954965     -1.66792382233232
  H           3.47199742994695     -2.02950445207199     -2.68190662003586
  H           4.64184800199382     -1.23183961371222     -1.57889372143754
  H           4.42000225692003     -3.01301956857378     -1.51258546866207
  C           5.66396162325734     -0.60345137435981      1.21158721577123
  H           5.96719800346913     -0.49647298479346      2.26793943898121
  H           5.32904772615707     -1.63542268386927      1.03623631808827
  H           6.53046984998292     -0.38671199127627      0.56215124139252
  C           4.87814092635702      1.63822791624160      1.10822455617332
  H           5.71894898502583      1.95052956358627      0.46406797909939
  H           3.98147994897910      2.21306798298240      0.83880801494848
  H           5.13629874912775      1.83352715109740      2.16389820087855
  C          -1.86271460676028      0.32606933159343      0.34767188089782
  C          -3.06291982866018      0.69648546242304     -0.30219496632099
  C          -1.95402710310147     -0.56290586221037      1.44682520525987
  C          -4.27989914692512      0.19434631536489      0.13437789099542
  H          -3.06814255178664      1.37737977420172     -1.15547873330532
  C          -3.18666933371256     -1.04394042192883      1.85275293455089
  H          -1.05835224552515     -0.87662871060075      1.98490315305073
  C          -4.37095558710322     -0.68073288771720      1.21286602599495
  F          -3.26983618062069     -1.88636062917364      2.89415334836550
  F          -5.55650217936792     -1.15547904846684      1.62473208756108
  F          -5.41436728839301      0.54886912776324     -0.48778861881720
*

